REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3qd6_1_E DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SXXXXXXXXP FIASLCLKSP GRFERILLRA ANTHSSAKPc DATA SEQUENCE GQQSIHLGGV FELQPGASVF VNVTDPSQVS HGTGFTSFGL LKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 119 N HA 0.000 nan 4.740 nan 0.000 0.220 119 N C 0.000 175.516 175.510 0.011 0.000 1.280 119 N CA 0.000 53.055 53.050 0.009 0.000 0.885 119 N CB 0.000 38.491 38.487 0.007 0.000 1.341 120 P HA -0.113 nan 4.420 nan 0.000 0.219 120 P C -0.629 176.675 177.300 0.006 0.000 1.150 120 P CA 1.149 64.252 63.100 0.005 0.000 0.814 120 P CB 0.106 31.806 31.700 -0.000 0.000 0.787 121 Q N 0.694 120.499 119.800 0.008 0.000 2.267 121 Q HA 0.449 4.789 4.340 0.000 0.000 0.255 121 Q C -0.785 175.234 176.000 0.032 0.000 0.923 121 Q CA -0.854 54.956 55.803 0.013 0.000 0.925 121 Q CB 0.939 29.682 28.738 0.009 0.000 1.195 121 Q HN -0.019 nan 8.270 nan 0.000 0.417 122 I N 2.427 123.026 120.570 0.049 0.000 2.297 122 I HA 0.552 4.722 4.170 0.000 0.000 0.291 122 I C -0.285 175.907 176.117 0.125 0.000 1.033 122 I CA -0.044 61.313 61.300 0.096 0.000 1.253 122 I CB 1.233 39.328 38.000 0.157 0.000 1.396 122 I HN 0.803 nan 8.210 nan 0.000 0.476 123 A N 4.782 127.662 122.820 0.100 0.000 2.587 123 A HA 1.019 5.339 4.320 0.000 0.000 0.293 123 A C -1.379 176.250 177.584 0.075 0.000 1.087 123 A CA -0.505 51.599 52.037 0.111 0.000 0.692 123 A CB 1.872 20.932 19.000 0.099 0.000 1.291 123 A HN 0.929 nan 8.150 nan 0.000 0.407 124 A N 0.568 123.432 122.820 0.073 0.000 2.532 124 A HA 0.663 4.983 4.320 0.000 0.000 0.296 124 A C -1.513 176.099 177.584 0.046 0.000 1.058 124 A CA -0.254 51.798 52.037 0.025 0.000 0.729 124 A CB 0.973 19.930 19.000 -0.072 0.000 1.285 124 A HN 1.870 nan 8.150 nan 0.000 0.396 125 H N 1.007 120.078 119.070 0.002 0.000 2.823 125 H HA 0.692 5.248 4.556 0.000 0.000 0.332 125 H C -1.398 173.987 175.328 0.095 0.000 0.980 125 H CA -0.322 55.751 56.048 0.042 0.000 1.286 125 H CB 1.469 31.344 29.762 0.188 0.000 1.541 125 H HN 0.535 nan 8.280 nan 0.000 0.521 126 V N 5.393 125.096 119.914 -0.352 0.000 2.919 126 V HA 0.406 4.526 4.120 0.000 0.000 0.316 126 V C -0.243 175.816 176.094 -0.059 0.000 1.077 126 V CA -0.996 61.245 62.300 -0.097 0.000 0.977 126 V CB 1.970 33.795 31.823 0.003 0.000 1.039 126 V HN 0.642 nan 8.190 nan 0.000 0.441 127 I N 1.964 122.648 120.570 0.190 0.000 2.392 127 I HA 0.365 4.535 4.170 0.000 0.000 0.295 127 I C 0.765 177.170 176.117 0.481 0.000 0.985 127 I CA -0.092 61.389 61.300 0.301 0.000 1.221 127 I CB 1.609 39.742 38.000 0.222 0.000 1.366 127 I HN 0.872 nan 8.210 nan 0.000 0.467 128 S N 5.065 121.084 115.700 0.531 0.000 2.576 128 S HA 0.302 4.772 4.470 0.000 0.000 0.272 128 S C -0.255 174.363 174.600 0.029 0.000 1.352 128 S CA -0.224 58.087 58.200 0.184 0.000 1.021 128 S CB 1.349 64.668 63.200 0.198 0.000 0.887 128 S HN 0.718 nan 8.310 nan 0.000 0.542 129 E N 0.250 120.290 120.200 -0.266 0.000 2.321 129 E HA 0.563 4.914 4.350 0.000 0.000 0.278 129 E C -0.457 175.680 176.600 -0.773 0.000 0.902 129 E CA -0.960 55.214 56.400 -0.377 0.000 0.758 129 E CB 1.785 31.369 29.700 -0.193 0.000 1.213 129 E HN 1.004 nan 8.360 nan 0.000 0.426 130 A N 2.333 124.638 122.820 -0.859 0.000 2.409 130 A HA 0.427 4.747 4.320 0.000 0.000 0.246 130 A C -0.098 177.290 177.584 -0.327 0.000 1.099 130 A CA 0.298 51.908 52.037 -0.713 0.000 0.789 130 A CB 0.703 19.522 19.000 -0.301 0.000 1.053 130 A HN 0.377 nan 8.150 nan 0.000 0.503 131 S N -0.590 115.006 115.700 -0.173 0.000 2.614 131 S HA 0.315 4.785 4.470 0.000 0.000 0.259 131 S C 0.166 174.730 174.600 -0.061 0.000 1.118 131 S CA -0.001 58.130 58.200 -0.114 0.000 1.065 131 S CB 1.136 64.263 63.200 -0.122 0.000 1.121 131 S HN 0.856 nan 8.310 nan 0.000 0.458 132 S N 3.135 118.804 115.700 -0.052 0.000 2.803 132 S HA 0.100 4.570 4.470 0.000 0.000 0.226 132 S C 0.352 174.933 174.600 -0.031 0.000 0.962 132 S CA 0.294 58.474 58.200 -0.033 0.000 0.968 132 S CB -0.606 62.576 63.200 -0.030 0.000 0.786 132 S HN 0.699 nan 8.310 nan 0.000 0.527 133 K N 0.644 121.021 120.400 -0.039 0.000 2.316 133 K HA 0.448 4.768 4.320 0.000 0.000 0.251 133 K C -0.445 176.134 176.600 -0.035 0.000 0.934 133 K CA -0.685 55.581 56.287 -0.036 0.000 0.802 133 K CB 1.367 33.842 32.500 -0.041 0.000 1.171 133 K HN -0.009 nan 8.250 nan 0.000 0.426 134 T N 0.470 115.006 114.554 -0.030 0.000 2.743 134 T HA 0.317 4.667 4.350 0.000 0.000 0.293 134 T C 0.052 174.732 174.700 -0.033 0.000 0.945 134 T CA -0.319 61.764 62.100 -0.029 0.000 1.030 134 T CB 1.103 69.956 68.868 -0.024 0.000 0.912 134 T HN 0.706 nan 8.240 nan 0.000 0.483 135 T N 1.153 115.686 114.554 -0.036 0.000 3.154 135 T HA 0.211 4.561 4.350 0.000 0.000 0.258 135 T C 1.225 175.908 174.700 -0.029 0.000 0.899 135 T CA 0.156 62.234 62.100 -0.036 0.000 0.908 135 T CB -0.085 68.756 68.868 -0.046 0.000 1.260 135 T HN 0.657 nan 8.240 nan 0.000 0.521 136 S N -0.094 115.586 115.700 -0.033 0.000 2.524 136 S HA -0.146 4.325 4.470 0.000 0.000 0.254 136 S C 0.252 174.842 174.600 -0.017 0.000 1.258 136 S CA 0.810 58.988 58.200 -0.037 0.000 1.448 136 S CB -1.198 61.978 63.200 -0.039 0.000 1.806 136 S HN 0.455 nan 8.310 nan 0.000 0.630 137 V N 3.248 123.164 119.914 0.002 0.000 2.350 137 V HA 0.371 4.492 4.120 0.000 0.000 0.276 137 V C 0.636 176.718 176.094 -0.021 0.000 1.028 137 V CA -0.526 61.807 62.300 0.056 0.000 0.860 137 V CB 1.116 32.986 31.823 0.077 0.000 0.990 137 V HN 0.348 nan 8.190 nan 0.000 0.453 138 L N 4.562 125.751 121.223 -0.057 0.000 2.516 138 L HA 0.097 4.437 4.340 0.000 0.000 0.288 138 L C 0.553 177.122 176.870 -0.502 0.000 1.246 138 L CA 0.218 54.878 54.840 -0.300 0.000 0.844 138 L CB 0.126 41.917 42.059 -0.448 0.000 1.106 138 L HN 0.561 nan 8.230 nan 0.000 0.509 139 Q N 1.628 121.049 119.800 -0.632 0.000 2.241 139 Q HA 0.326 4.667 4.340 0.000 0.000 0.254 139 Q C -1.400 174.149 176.000 -0.752 0.000 0.917 139 Q CA -0.123 55.377 55.803 -0.506 0.000 0.919 139 Q CB 1.732 30.290 28.738 -0.300 0.000 1.237 139 Q HN 0.422 nan 8.270 nan 0.000 0.434 140 W N 0.690 122.016 121.300 0.042 0.000 2.739 140 W HA 0.684 5.344 4.660 -0.000 0.000 0.331 140 W C -0.472 176.058 176.519 0.018 0.000 1.049 140 W CA -0.815 56.567 57.345 0.061 0.000 1.234 140 W CB 1.571 31.119 29.460 0.147 0.000 1.404 140 W HN 0.604 nan 8.180 nan 0.000 0.477 141 A N 1.466 124.405 122.820 0.199 0.000 2.350 141 A HA 0.528 4.849 4.320 0.000 0.000 0.324 141 A C 0.023 177.617 177.584 0.018 0.000 1.118 141 A CA -0.759 51.319 52.037 0.067 0.000 0.783 141 A CB 1.035 20.034 19.000 -0.002 0.000 1.236 141 A HN 0.760 nan 8.150 nan 0.000 0.457 142 E N 1.174 121.308 120.200 -0.109 0.000 2.379 142 E HA -0.019 4.331 4.350 0.000 0.000 0.209 142 E C 0.611 176.713 176.600 -0.830 0.000 1.284 142 E CA 0.111 56.268 56.400 -0.405 0.000 1.333 142 E CB -0.219 29.251 29.700 -0.384 0.000 1.307 142 E HN 0.634 nan 8.360 nan 0.000 0.441 143 K N -1.171 119.020 120.400 -0.348 0.000 2.762 143 K HA 0.588 4.908 4.320 0.000 0.000 0.292 143 K C 1.051 177.645 176.600 -0.011 0.000 1.008 143 K CA -0.395 55.752 56.287 -0.233 0.000 1.142 143 K CB 0.065 32.515 32.500 -0.084 0.000 1.490 143 K HN 0.003 nan 8.250 nan 0.000 0.581 144 G N 0.203 109.055 108.800 0.086 0.000 2.564 144 G HA2 -0.368 3.592 3.960 0.000 0.000 0.309 144 G HA3 -0.368 3.592 3.960 0.000 0.000 0.309 144 G C -0.577 174.519 174.900 0.328 0.000 1.320 144 G CA 0.790 46.010 45.100 0.199 0.000 0.941 144 G HN 0.679 nan 8.290 nan 0.000 0.543 145 Y N 2.070 122.523 120.300 0.256 0.000 2.830 145 Y HA 0.477 5.027 4.550 0.000 0.000 0.371 145 Y C 1.082 177.178 175.900 0.327 0.000 1.246 145 Y CA -0.558 57.690 58.100 0.247 0.000 1.890 145 Y CB -1.153 37.407 38.460 0.166 0.000 1.995 145 Y HN 0.594 nan 8.280 nan 0.000 0.430 146 Y N -1.227 119.236 120.300 0.272 0.000 2.282 146 Y HA 0.774 5.324 4.550 0.000 0.000 0.335 146 Y C -0.397 175.642 175.900 0.232 0.000 1.335 146 Y CA -1.687 56.568 58.100 0.258 0.000 1.529 146 Y CB 0.381 38.919 38.460 0.131 0.000 1.429 146 Y HN 0.050 nan 8.280 nan 0.000 0.563 147 T N 2.639 117.124 114.554 -0.115 0.000 3.295 147 T HA 0.423 4.773 4.350 0.000 0.000 0.331 147 T C -1.461 173.196 174.700 -0.072 0.000 1.142 147 T CA -0.442 61.523 62.100 -0.226 0.000 1.078 147 T CB 0.994 69.874 68.868 0.020 0.000 1.150 147 T HN 0.706 nan 8.240 nan 0.000 0.465 148 M N 3.434 122.965 119.600 -0.115 0.000 1.962 148 M HA 0.306 4.786 4.480 0.000 0.000 0.227 148 M C 1.262 177.561 176.300 -0.002 0.000 0.890 148 M CA -0.439 54.869 55.300 0.013 0.000 0.843 148 M CB 0.546 33.216 32.600 0.117 0.000 1.894 148 M HN 0.633 nan 8.290 nan 0.000 0.359 149 S N 2.356 118.059 115.700 0.005 0.000 2.409 149 S HA -0.197 4.273 4.470 0.000 0.000 0.237 149 S C 0.592 175.203 174.600 0.018 0.000 1.060 149 S CA 1.953 60.159 58.200 0.011 0.000 1.052 149 S CB -0.909 62.309 63.200 0.030 0.000 0.871 149 S HN 0.888 nan 8.310 nan 0.000 0.465 150 N N -0.176 118.541 118.700 0.029 0.000 3.439 150 N HA 0.066 4.806 4.740 0.000 0.000 0.285 150 N C -0.776 174.755 175.510 0.035 0.000 1.386 150 N CA -0.197 52.872 53.050 0.030 0.000 0.824 150 N CB -0.468 38.036 38.487 0.028 0.000 1.632 150 N HN 0.092 nan 8.380 nan 0.000 0.421 151 N N -0.220 118.500 118.700 0.032 0.000 2.551 151 N HA -0.005 4.735 4.740 0.000 0.000 0.199 151 N C 0.061 175.590 175.510 0.032 0.000 1.277 151 N CA 0.344 53.412 53.050 0.030 0.000 0.870 151 N CB -0.091 38.412 38.487 0.026 0.000 1.028 151 N HN 0.555 nan 8.380 nan 0.000 0.452 152 L N 0.013 121.259 121.223 0.040 0.000 2.693 152 L HA 0.225 4.565 4.340 0.000 0.000 0.235 152 L C -0.141 176.758 176.870 0.049 0.000 1.127 152 L CA -0.188 54.682 54.840 0.051 0.000 0.914 152 L CB 0.502 42.602 42.059 0.068 0.000 1.193 152 L HN 0.020 nan 8.230 nan 0.000 0.502 153 V N -2.631 117.302 119.914 0.031 0.000 2.577 153 V HA 0.526 4.646 4.120 0.000 0.000 0.294 153 V C -0.269 175.827 176.094 0.003 0.000 1.052 153 V CA -0.550 61.751 62.300 0.001 0.000 0.891 153 V CB 0.861 32.682 31.823 -0.003 0.000 1.017 153 V HN 0.153 nan 8.190 nan 0.000 0.436 154 T N 1.329 115.880 114.554 -0.005 0.000 2.942 154 T HA 0.740 5.090 4.350 0.000 0.000 0.289 154 T C -0.323 174.381 174.700 0.006 0.000 1.044 154 T CA -0.762 61.344 62.100 0.010 0.000 1.023 154 T CB 2.396 71.272 68.868 0.013 0.000 1.123 154 T HN 0.675 nan 8.240 nan 0.000 0.512 155 L N 2.003 123.243 121.223 0.028 0.000 2.589 155 L HA 0.276 4.616 4.340 0.000 0.000 0.244 155 L C 0.034 176.932 176.870 0.048 0.000 1.159 155 L CA -0.604 54.264 54.840 0.048 0.000 1.074 155 L CB 0.063 42.166 42.059 0.073 0.000 1.391 155 L HN 0.727 nan 8.230 nan 0.000 0.423 156 E N 2.753 122.972 120.200 0.032 0.000 2.694 156 E HA -0.211 4.139 4.350 0.000 0.000 0.250 156 E C 0.695 177.306 176.600 0.019 0.000 0.963 156 E CA 0.487 56.897 56.400 0.017 0.000 0.949 156 E CB 0.119 29.820 29.700 0.001 0.000 0.911 156 E HN 0.609 nan 8.360 nan 0.000 0.500 157 N N 1.893 120.597 118.700 0.008 0.000 2.713 157 N HA -0.289 4.451 4.740 0.000 0.000 0.251 157 N C 0.752 176.273 175.510 0.019 0.000 1.117 157 N CA 0.451 53.501 53.050 -0.001 0.000 0.770 157 N CB -0.680 37.792 38.487 -0.025 0.000 1.137 157 N HN 0.827 nan 8.380 nan 0.000 0.566 158 G N -0.204 108.626 108.800 0.051 0.000 2.269 158 G HA2 -0.340 3.620 3.960 0.000 0.000 0.277 158 G HA3 -0.340 3.620 3.960 0.000 0.000 0.277 158 G C 0.630 175.608 174.900 0.130 0.000 1.008 158 G CA 1.214 46.367 45.100 0.088 0.000 0.774 158 G HN 0.645 nan 8.290 nan 0.000 0.511 159 K N -0.892 119.590 120.400 0.137 0.000 2.450 159 K HA 0.161 4.481 4.320 0.000 0.000 0.206 159 K C 0.938 177.717 176.600 0.298 0.000 1.148 159 K CA 0.704 57.088 56.287 0.162 0.000 1.014 159 K CB 0.595 33.098 32.500 0.005 0.000 0.966 159 K HN 0.711 nan 8.250 nan 0.000 0.566 160 Q N 0.359 120.313 119.800 0.257 0.000 2.522 160 Q HA 0.330 4.670 4.340 0.000 0.000 0.285 160 Q C -1.543 174.571 176.000 0.190 0.000 0.982 160 Q CA -0.792 55.193 55.803 0.303 0.000 0.805 160 Q CB 1.126 29.963 28.738 0.164 0.000 1.457 160 Q HN -0.047 nan 8.270 nan 0.000 0.394 161 L N 1.314 122.627 121.223 0.150 0.000 2.307 161 L HA 0.603 4.943 4.340 0.000 0.000 0.282 161 L C -0.551 176.297 176.870 -0.037 0.000 1.051 161 L CA -0.564 54.248 54.840 -0.047 0.000 0.804 161 L CB 1.951 43.827 42.059 -0.305 0.000 1.197 161 L HN 0.731 nan 8.230 nan 0.000 0.431 162 T N 2.054 116.576 114.554 -0.055 0.000 2.906 162 T HA 0.354 4.704 4.350 0.000 0.000 0.302 162 T C -0.182 174.471 174.700 -0.078 0.000 1.002 162 T CA -0.556 61.511 62.100 -0.054 0.000 0.988 162 T CB 1.446 70.301 68.868 -0.021 0.000 0.972 162 T HN 0.362 nan 8.240 nan 0.000 0.447 163 V N 2.098 121.930 119.914 -0.137 0.000 2.732 163 V HA 0.492 4.612 4.120 0.000 0.000 0.297 163 V C 0.877 176.958 176.094 -0.021 0.000 1.060 163 V CA -0.320 61.906 62.300 -0.123 0.000 1.038 163 V CB 1.219 32.822 31.823 -0.367 0.000 1.003 163 V HN 0.769 nan 8.190 nan 0.000 0.481 164 K N 1.511 121.936 120.400 0.041 0.000 2.214 164 K HA 0.265 4.585 4.320 0.000 0.000 0.201 164 K C 0.713 177.361 176.600 0.081 0.000 1.049 164 K CA 0.203 56.520 56.287 0.050 0.000 0.978 164 K CB 0.256 32.782 32.500 0.043 0.000 0.842 164 K HN 0.608 nan 8.250 nan 0.000 0.474 165 R N 2.127 122.705 120.500 0.130 0.000 2.254 165 R HA 0.107 4.447 4.340 0.000 0.000 0.318 165 R C 0.017 176.438 176.300 0.202 0.000 1.031 165 R CA -0.324 55.854 56.100 0.130 0.000 0.905 165 R CB 1.031 31.390 30.300 0.099 0.000 1.050 165 R HN 0.085 nan 8.270 nan 0.000 0.456 166 Q N 1.795 121.681 119.800 0.144 0.000 2.395 166 Q HA 0.239 4.579 4.340 0.000 0.000 0.271 166 Q C -0.151 175.936 176.000 0.145 0.000 1.026 166 Q CA 0.772 56.675 55.803 0.166 0.000 0.900 166 Q CB 1.294 30.090 28.738 0.098 0.000 1.266 166 Q HN 0.899 nan 8.270 nan 0.000 0.430 167 G N 1.750 110.664 108.800 0.191 0.000 2.336 167 G HA2 0.207 4.167 3.960 0.000 0.000 0.286 167 G HA3 0.207 4.167 3.960 0.000 0.000 0.286 167 G C -2.175 172.766 174.900 0.068 0.000 1.269 167 G CA -0.776 44.339 45.100 0.025 0.000 0.873 167 G HN 0.491 nan 8.290 nan 0.000 0.494 168 L N 1.433 122.607 121.223 -0.083 0.000 2.283 168 L HA 0.716 5.056 4.340 0.000 0.000 0.281 168 L C -1.058 175.782 176.870 -0.050 0.000 1.033 168 L CA -1.159 53.691 54.840 0.016 0.000 0.848 168 L CB -0.134 41.923 42.059 -0.002 0.000 1.226 168 L HN 0.470 nan 8.230 nan 0.000 0.429 169 Y N 2.986 123.350 120.300 0.106 0.000 2.519 169 Y HA 0.406 4.956 4.550 0.000 0.000 0.324 169 Y C -0.683 175.325 175.900 0.179 0.000 1.214 169 Y CA -0.457 57.722 58.100 0.131 0.000 1.260 169 Y CB 1.117 39.644 38.460 0.112 0.000 1.311 169 Y HN 0.446 nan 8.280 nan 0.000 0.505 170 Y N 3.490 123.954 120.300 0.273 0.000 2.388 170 Y HA 0.532 5.082 4.550 0.000 0.000 0.328 170 Y C -0.829 175.250 175.900 0.298 0.000 0.963 170 Y CA -1.446 56.780 58.100 0.210 0.000 1.240 170 Y CB 0.421 38.965 38.460 0.139 0.000 1.118 170 Y HN 0.536 nan 8.280 nan 0.000 0.484 171 I N 6.878 127.382 120.570 -0.110 0.000 2.577 171 I HA 0.733 4.903 4.170 0.000 0.000 0.305 171 I C -1.729 174.289 176.117 -0.165 0.000 0.986 171 I CA -0.760 60.494 61.300 -0.077 0.000 1.189 171 I CB 1.540 39.540 38.000 0.000 0.000 1.355 171 I HN 0.612 nan 8.210 nan 0.000 0.476 172 Y N 3.783 123.999 120.300 -0.141 0.000 2.638 172 Y HA 0.931 5.481 4.550 0.000 0.000 0.335 172 Y C -1.366 174.569 175.900 0.059 0.000 1.155 172 Y CA -0.971 57.075 58.100 -0.090 0.000 1.046 172 Y CB 0.951 39.397 38.460 -0.023 0.000 1.303 172 Y HN 0.912 nan 8.280 nan 0.000 0.460 173 A N 1.750 124.580 122.820 0.018 0.000 2.582 173 A HA 0.583 4.903 4.320 0.000 0.000 0.297 173 A C -2.025 175.541 177.584 -0.030 0.000 1.059 173 A CA -0.645 51.392 52.037 -0.000 0.000 0.705 173 A CB 1.865 20.808 19.000 -0.095 0.000 1.279 173 A HN 0.971 nan 8.150 nan 0.000 0.404 174 Q N 1.531 121.400 119.800 0.116 0.000 2.330 174 Q HA 0.691 5.031 4.340 0.000 0.000 0.269 174 Q C -1.950 174.216 176.000 0.277 0.000 1.022 174 Q CA -0.564 55.346 55.803 0.179 0.000 0.796 174 Q CB 2.028 30.938 28.738 0.287 0.000 1.271 174 Q HN 0.655 nan 8.270 nan 0.000 0.450 175 V N 3.693 123.766 119.914 0.264 0.000 2.444 175 V HA 0.415 4.535 4.120 0.000 0.000 0.294 175 V C -0.559 175.679 176.094 0.240 0.000 1.022 175 V CA -0.498 61.973 62.300 0.286 0.000 0.850 175 V CB 1.985 33.997 31.823 0.316 0.000 0.992 175 V HN 0.871 nan 8.190 nan 0.000 0.426 176 T N 6.762 121.417 114.554 0.168 0.000 2.758 176 T HA 0.669 5.020 4.350 0.000 0.000 0.285 176 T C -0.518 174.118 174.700 -0.106 0.000 0.981 176 T CA -0.136 61.974 62.100 0.015 0.000 0.965 176 T CB 0.395 69.290 68.868 0.044 0.000 0.927 176 T HN 0.496 nan 8.240 nan 0.000 0.448 177 F N 0.200 119.913 119.950 -0.395 0.000 2.598 177 F HA 0.831 5.359 4.527 0.001 0.000 0.327 177 F C -0.612 174.979 175.800 -0.347 0.000 1.057 177 F CA -1.949 55.773 58.000 -0.463 0.000 0.957 177 F CB 0.703 39.160 39.000 -0.905 0.000 1.278 177 F HN 0.464 nan 8.300 nan 0.000 0.484 178 c N 2.805 121.288 118.600 -0.195 0.000 2.316 178 c HA 0.838 5.408 4.570 0.000 0.000 0.324 178 c C -0.396 173.654 174.090 -0.067 0.000 1.226 178 c CA 0.155 56.351 56.329 -0.221 0.000 1.450 178 c CB -0.413 41.977 42.510 -0.199 0.000 2.123 178 c HN 1.065 nan 8.230 nan 0.000 0.454 189 F N 3.466 123.091 119.950 -0.542 0.000 2.504 189 F HA 0.450 4.977 4.527 0.000 0.000 0.369 189 F C -0.148 175.440 175.800 -0.354 0.000 1.082 189 F CA 0.309 58.017 58.000 -0.487 0.000 1.216 189 F CB 0.448 38.831 39.000 -1.028 0.000 1.108 189 F HN 0.158 nan 8.300 nan 0.000 0.554 190 I N 6.553 126.777 120.570 -0.578 0.000 2.439 190 I HA 0.343 4.513 4.170 0.000 0.000 0.285 190 I C -0.572 175.359 176.117 -0.309 0.000 1.021 190 I CA -0.864 60.267 61.300 -0.283 0.000 1.091 190 I CB 1.653 39.531 38.000 -0.204 0.000 1.242 190 I HN 0.700 nan 8.210 nan 0.000 0.439 191 A N 5.202 127.989 122.820 -0.055 0.000 2.279 191 A HA 0.675 4.995 4.320 0.000 0.000 0.306 191 A C -0.022 177.531 177.584 -0.051 0.000 1.300 191 A CA -0.186 51.845 52.037 -0.010 0.000 0.925 191 A CB 0.190 19.288 19.000 0.164 0.000 1.152 191 A HN 0.646 nan 8.150 nan 0.000 0.544 192 S N 1.186 116.820 115.700 -0.110 0.000 2.651 192 S HA 0.557 5.027 4.470 0.000 0.000 0.291 192 S C -0.187 174.302 174.600 -0.186 0.000 1.141 192 S CA -0.447 57.673 58.200 -0.133 0.000 1.027 192 S CB 1.422 64.531 63.200 -0.152 0.000 1.043 192 S HN 0.777 nan 8.310 nan 0.000 0.530 193 L N 1.702 122.789 121.223 -0.227 0.000 3.096 193 L HA 0.446 4.786 4.340 0.000 0.000 0.272 193 L C -0.490 176.106 176.870 -0.456 0.000 1.311 193 L CA -0.356 54.295 54.840 -0.314 0.000 0.943 193 L CB -0.591 41.334 42.059 -0.224 0.000 1.348 193 L HN 0.705 nan 8.230 nan 0.000 0.562 194 C N 1.252 120.209 119.300 -0.572 0.000 2.550 194 C HA 0.165 4.625 4.460 0.000 0.000 0.406 194 C C 0.524 175.003 174.990 -0.851 0.000 1.366 194 C CA 0.025 58.652 59.018 -0.652 0.000 1.712 194 C CB -0.639 26.732 27.740 -0.615 0.000 2.613 194 C HN 0.633 nan 8.230 nan 0.000 0.608 195 L N 4.195 125.159 121.223 -0.432 0.000 2.346 195 L HA 0.716 5.057 4.340 0.000 0.000 0.276 195 L C -0.562 176.330 176.870 0.037 0.000 1.006 195 L CA -0.344 54.372 54.840 -0.207 0.000 0.817 195 L CB 1.227 43.165 42.059 -0.202 0.000 1.272 195 L HN 0.559 nan 8.230 nan 0.000 0.421 196 K N 3.052 123.585 120.400 0.222 0.000 2.449 196 K HA 0.583 4.903 4.320 0.000 0.000 0.257 196 K C -1.005 175.648 176.600 0.090 0.000 0.989 196 K CA -0.189 56.219 56.287 0.203 0.000 0.916 196 K CB 1.185 33.858 32.500 0.288 0.000 1.136 196 K HN 0.716 nan 8.250 nan 0.000 0.439 197 S N 4.560 120.286 115.700 0.043 0.000 2.651 197 S HA 0.658 5.128 4.470 0.000 0.000 0.291 197 S C -2.478 172.117 174.600 -0.009 0.000 1.141 197 S CA -1.653 56.555 58.200 0.014 0.000 1.027 197 S CB 0.672 63.877 63.200 0.008 0.000 1.043 197 S HN 0.585 nan 8.310 nan 0.000 0.530 198 P HA 0.222 nan 4.420 nan 0.000 0.267 198 P C 0.700 177.966 177.300 -0.057 0.000 1.209 198 P CA 0.831 63.912 63.100 -0.033 0.000 0.763 198 P CB 0.281 31.968 31.700 -0.021 0.000 0.816 199 G N 3.261 112.005 108.800 -0.093 0.000 2.148 199 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 199 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 199 G C 0.022 174.797 174.900 -0.209 0.000 0.981 199 G CA -0.233 44.783 45.100 -0.139 0.000 0.670 199 G HN 0.655 nan 8.290 nan 0.000 0.528 200 R N -0.953 119.430 120.500 -0.196 0.000 2.628 200 R HA 0.573 4.913 4.340 0.000 0.000 0.288 200 R C -0.480 175.714 176.300 -0.176 0.000 0.980 200 R CA -1.040 54.938 56.100 -0.203 0.000 0.891 200 R CB 1.117 31.380 30.300 -0.061 0.000 1.188 200 R HN 0.032 nan 8.270 nan 0.000 0.450 201 F N 2.213 122.172 119.950 0.015 0.000 2.572 201 F HA -0.014 4.513 4.527 0.000 0.000 0.370 201 F C 1.374 177.188 175.800 0.024 0.000 1.103 201 F CA -0.198 57.812 58.000 0.018 0.000 1.286 201 F CB 0.294 39.300 39.000 0.011 0.000 1.105 201 F HN 0.509 nan 8.300 nan 0.000 0.583 202 E N 3.656 123.989 120.200 0.220 0.000 2.438 202 E HA 0.288 4.638 4.350 0.000 0.000 0.261 202 E C 0.147 176.810 176.600 0.104 0.000 1.103 202 E CA -0.522 55.974 56.400 0.159 0.000 0.959 202 E CB 0.832 30.675 29.700 0.239 0.000 0.958 202 E HN 0.741 nan 8.360 nan 0.000 0.447 203 R N 1.509 122.019 120.500 0.016 0.000 2.956 203 R HA 0.590 4.930 4.340 0.000 0.000 0.106 203 R C -0.373 175.861 176.300 -0.111 0.000 0.710 203 R CA -0.917 55.167 56.100 -0.027 0.000 0.468 203 R CB 0.530 30.820 30.300 -0.017 0.000 0.593 203 R HN 0.521 nan 8.270 nan 0.000 0.339 204 I N 1.744 122.238 120.570 -0.126 0.000 2.529 204 I HA 0.210 4.380 4.170 0.000 0.000 0.284 204 I C 0.663 176.662 176.117 -0.196 0.000 1.088 204 I CA -0.467 60.735 61.300 -0.165 0.000 1.062 204 I CB 2.394 40.331 38.000 -0.106 0.000 1.218 204 I HN 0.493 nan 8.210 nan 0.000 0.442 205 L N 5.158 126.192 121.223 -0.315 0.000 2.071 205 L HA 0.199 4.539 4.340 0.000 0.000 0.201 205 L C -0.097 176.661 176.870 -0.186 0.000 1.076 205 L CA 1.126 55.679 54.840 -0.478 0.000 0.755 205 L CB 0.218 41.691 42.059 -0.976 0.000 0.915 205 L HN 0.395 nan 8.230 nan 0.000 0.445 206 L N -1.381 119.759 121.223 -0.139 0.000 2.409 206 L HA 0.513 4.853 4.340 0.000 0.000 0.255 206 L C -0.815 176.029 176.870 -0.044 0.000 1.027 206 L CA -0.487 54.347 54.840 -0.010 0.000 0.834 206 L CB 2.021 44.125 42.059 0.075 0.000 1.426 206 L HN 0.045 nan 8.230 nan 0.000 0.411 207 R N 0.389 120.885 120.500 -0.006 0.000 2.535 207 R HA 0.849 5.189 4.340 0.000 0.000 0.274 207 R C -1.434 174.879 176.300 0.022 0.000 1.090 207 R CA -0.772 55.318 56.100 -0.017 0.000 0.930 207 R CB 2.289 32.568 30.300 -0.037 0.000 1.223 207 R HN 0.725 nan 8.270 nan 0.000 0.441 208 A N 1.776 124.618 122.820 0.037 0.000 2.343 208 A HA 0.843 5.163 4.320 0.000 0.000 0.308 208 A C -0.778 176.853 177.584 0.080 0.000 1.092 208 A CA -0.488 51.594 52.037 0.075 0.000 0.751 208 A CB 1.546 20.615 19.000 0.115 0.000 1.203 208 A HN 0.766 nan 8.150 nan 0.000 0.452 209 A N 1.890 124.752 122.820 0.070 0.000 2.247 209 A HA 0.898 5.218 4.320 0.000 0.000 0.313 209 A C 0.037 177.689 177.584 0.113 0.000 1.109 209 A CA -0.691 51.383 52.037 0.062 0.000 0.890 209 A CB 0.882 19.894 19.000 0.019 0.000 1.239 209 A HN 1.021 nan 8.150 nan 0.000 0.506 210 N N -1.077 117.683 118.700 0.100 0.000 4.430 210 N HA 0.110 4.851 4.740 0.000 0.000 0.181 210 N C -1.349 174.214 175.510 0.088 0.000 1.061 210 N CA -0.277 52.864 53.050 0.151 0.000 1.089 210 N CB 0.871 39.547 38.487 0.315 0.000 1.586 210 N HN 0.604 nan 8.380 nan 0.000 0.881 211 T N 2.442 117.019 114.554 0.039 0.000 2.940 211 T HA 0.028 4.378 4.350 0.000 0.000 0.309 211 T C 0.024 174.758 174.700 0.057 0.000 1.056 211 T CA 0.244 62.334 62.100 -0.018 0.000 1.137 211 T CB 0.070 68.951 68.868 0.021 0.000 0.976 211 T HN 0.288 nan 8.240 nan 0.000 0.547 212 H N 1.522 120.699 119.070 0.178 0.000 2.790 212 H HA 0.223 4.779 4.556 0.000 0.000 0.358 212 H C 0.882 176.261 175.328 0.084 0.000 1.103 212 H CA -0.092 56.065 56.048 0.182 0.000 1.426 212 H CB 0.449 30.308 29.762 0.163 0.000 1.424 212 H HN 0.656 nan 8.280 nan 0.000 0.599 213 S N 0.503 116.309 115.700 0.177 0.000 2.617 213 S HA 0.356 4.826 4.470 0.000 0.000 0.283 213 S C 0.132 174.758 174.600 0.043 0.000 1.189 213 S CA -0.836 57.401 58.200 0.061 0.000 1.036 213 S CB 1.317 64.507 63.200 -0.017 0.000 1.014 213 S HN 0.577 nan 8.310 nan 0.000 0.522 214 S N 0.706 116.420 115.700 0.023 0.000 2.468 214 S HA 0.695 5.166 4.470 0.000 0.000 0.190 214 S C -0.018 174.579 174.600 -0.004 0.000 1.445 214 S CA -0.649 57.559 58.200 0.013 0.000 1.084 214 S CB -0.197 63.015 63.200 0.020 0.000 1.175 214 S HN 1.123 nan 8.310 nan 0.000 0.484 215 A N 2.777 125.586 122.820 -0.018 0.000 2.284 215 A HA 0.789 5.109 4.320 0.000 0.000 0.317 215 A C 0.740 178.310 177.584 -0.025 0.000 1.120 215 A CA -0.930 51.092 52.037 -0.025 0.000 0.900 215 A CB 0.542 19.518 19.000 -0.040 0.000 1.319 215 A HN 0.500 nan 8.150 nan 0.000 0.494 216 K N 0.412 120.797 120.400 -0.024 0.000 2.006 216 K HA -0.121 4.199 4.320 0.000 0.000 0.231 216 K C -1.082 175.503 176.600 -0.026 0.000 0.989 216 K CA 2.361 58.635 56.287 -0.021 0.000 1.076 216 K CB -1.976 30.512 32.500 -0.019 0.000 0.715 216 K HN 0.525 nan 8.250 nan 0.000 0.490 217 P HA -0.076 nan 4.420 nan 0.000 0.214 217 P C 0.978 178.252 177.300 -0.044 0.000 1.162 217 P CA 1.679 64.758 63.100 -0.035 0.000 0.879 217 P CB 0.119 31.796 31.700 -0.038 0.000 0.786 218 c N -6.647 111.918 118.600 -0.058 0.000 4.811 218 c HA 0.627 5.197 4.570 0.000 0.000 0.521 218 c C 0.947 174.984 174.090 -0.089 0.000 1.226 218 c CA -0.046 56.241 56.329 -0.070 0.000 2.495 218 c CB -0.403 42.059 42.510 -0.081 0.000 3.413 218 c HN 0.485 nan 8.230 nan 0.000 0.465 219 G N 2.680 111.416 108.800 -0.106 0.000 3.273 219 G HA2 -0.040 3.920 3.960 0.000 0.000 0.325 219 G HA3 -0.040 3.920 3.960 0.000 0.000 0.325 219 G C -0.641 174.133 174.900 -0.211 0.000 0.960 219 G CA 0.035 45.060 45.100 -0.125 0.000 0.808 219 G HN 0.874 nan 8.290 nan 0.000 0.387 220 Q N 0.337 119.985 119.800 -0.253 0.000 2.417 220 Q HA 0.541 4.881 4.340 0.000 0.000 0.241 220 Q C 0.352 176.105 176.000 -0.413 0.000 1.008 220 Q CA 0.207 55.778 55.803 -0.387 0.000 0.901 220 Q CB 0.872 29.367 28.738 -0.405 0.000 1.259 220 Q HN 0.682 nan 8.270 nan 0.000 0.489 221 Q N 0.005 119.421 119.800 -0.640 0.000 2.309 221 Q HA 0.392 4.732 4.340 0.000 0.000 0.273 221 Q C -1.735 174.001 176.000 -0.441 0.000 1.040 221 Q CA -0.186 55.278 55.803 -0.566 0.000 0.834 221 Q CB 2.366 30.590 28.738 -0.858 0.000 1.345 221 Q HN 0.586 nan 8.270 nan 0.000 0.414 222 S N 2.607 118.234 115.700 -0.123 0.000 2.537 222 S HA 0.708 5.178 4.470 0.000 0.000 0.301 222 S C -0.763 173.918 174.600 0.135 0.000 1.092 222 S CA -0.557 57.672 58.200 0.048 0.000 1.048 222 S CB 0.797 64.078 63.200 0.135 0.000 1.053 222 S HN 0.530 nan 8.310 nan 0.000 0.501 223 I N 1.971 122.670 120.570 0.214 0.000 2.533 223 I HA 0.327 4.497 4.170 0.000 0.000 0.290 223 I C -0.840 175.430 176.117 0.256 0.000 1.056 223 I CA -0.532 60.914 61.300 0.243 0.000 1.057 223 I CB 1.988 40.157 38.000 0.283 0.000 1.240 223 I HN 0.658 nan 8.210 nan 0.000 0.423 224 H N 5.857 125.026 119.070 0.166 0.000 2.489 224 H HA 0.720 5.277 4.556 0.000 0.000 0.343 224 H C -1.579 173.848 175.328 0.166 0.000 1.086 224 H CA -0.415 55.739 56.048 0.177 0.000 1.198 224 H CB 1.376 31.234 29.762 0.159 0.000 1.490 224 H HN 0.335 nan 8.280 nan 0.000 0.504 225 L N 3.671 124.848 121.223 -0.077 0.000 2.370 225 L HA 0.774 5.114 4.340 0.000 0.000 0.266 225 L C -0.077 176.839 176.870 0.077 0.000 1.002 225 L CA -0.223 54.657 54.840 0.066 0.000 0.818 225 L CB 2.297 44.374 42.059 0.031 0.000 1.325 225 L HN 0.883 nan 8.230 nan 0.000 0.418 226 G N 0.164 109.063 108.800 0.165 0.000 2.658 226 G HA2 0.628 4.588 3.960 0.000 0.000 0.301 226 G HA3 0.628 4.588 3.960 0.000 0.000 0.301 226 G C -1.290 173.632 174.900 0.036 0.000 1.481 226 G CA 0.030 45.167 45.100 0.062 0.000 0.931 226 G HN 0.857 nan 8.290 nan 0.000 0.573 227 G N -1.071 107.607 108.800 -0.203 0.000 2.547 227 G HA2 0.628 4.588 3.960 0.000 0.000 0.291 227 G HA3 0.628 4.588 3.960 0.000 0.000 0.291 227 G C -1.538 173.097 174.900 -0.442 0.000 1.471 227 G CA -0.417 44.566 45.100 -0.195 0.000 0.798 227 G HN 1.207 nan 8.290 nan 0.000 0.504 228 V N 0.821 120.432 119.914 -0.504 0.000 2.406 228 V HA 0.671 4.791 4.120 0.000 0.000 0.272 228 V C -0.713 174.941 176.094 -0.734 0.000 1.043 228 V CA -0.074 62.022 62.300 -0.340 0.000 0.915 228 V CB 0.145 31.913 31.823 -0.091 0.000 0.988 228 V HN 0.484 nan 8.190 nan 0.000 0.466 229 F N 1.695 121.712 119.950 0.112 0.000 2.588 229 F HA 0.471 4.998 4.527 0.000 0.000 0.314 229 F C 0.205 176.085 175.800 0.133 0.000 1.069 229 F CA -0.955 57.101 58.000 0.093 0.000 0.931 229 F CB 1.591 40.624 39.000 0.055 0.000 1.260 229 F HN 0.324 nan 8.300 nan 0.000 0.465 230 E N 3.187 123.573 120.200 0.309 0.000 2.130 230 E HA 0.360 4.710 4.350 0.000 0.000 0.284 230 E C -1.543 175.189 176.600 0.221 0.000 1.018 230 E CA -0.112 56.424 56.400 0.227 0.000 0.817 230 E CB 0.661 30.452 29.700 0.150 0.000 1.078 230 E HN 0.611 nan 8.360 nan 0.000 0.396 231 L N 4.957 126.343 121.223 0.271 0.000 2.322 231 L HA 0.256 4.596 4.340 0.000 0.000 0.281 231 L C 0.376 177.348 176.870 0.171 0.000 1.014 231 L CA -0.954 53.990 54.840 0.174 0.000 0.815 231 L CB 1.673 43.763 42.059 0.052 0.000 1.247 231 L HN 0.476 nan 8.230 nan 0.000 0.421 232 Q N 2.568 122.425 119.800 0.096 0.000 2.205 232 Q HA 0.530 4.870 4.340 0.000 0.000 0.249 232 Q C -2.735 173.301 176.000 0.060 0.000 0.948 232 Q CA -2.701 53.150 55.803 0.079 0.000 0.895 232 Q CB 0.485 29.253 28.738 0.052 0.000 1.249 232 Q HN 0.229 nan 8.270 nan 0.000 0.458 233 P HA 0.037 nan 4.420 nan 0.000 0.265 233 P C 0.574 177.886 177.300 0.020 0.000 1.187 233 P CA 1.731 64.857 63.100 0.043 0.000 0.766 233 P CB 0.127 31.852 31.700 0.041 0.000 0.820 234 G N 1.222 110.028 108.800 0.009 0.000 2.162 234 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 234 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 234 G C 0.400 175.297 174.900 -0.005 0.000 0.976 234 G CA 0.030 45.130 45.100 -0.000 0.000 0.655 234 G HN 0.859 nan 8.290 nan 0.000 0.533 235 A N -0.236 122.579 122.820 -0.009 0.000 2.316 235 A HA 0.810 5.130 4.320 0.000 0.000 0.284 235 A C 0.512 178.087 177.584 -0.014 0.000 1.115 235 A CA 0.756 52.789 52.037 -0.007 0.000 0.812 235 A CB 0.887 19.881 19.000 -0.010 0.000 1.064 235 A HN 1.057 nan 8.150 nan 0.000 0.489 236 S N -0.216 115.505 115.700 0.034 0.000 2.536 236 S HA 0.671 5.141 4.470 0.000 0.000 0.298 236 S C -0.284 174.427 174.600 0.186 0.000 1.083 236 S CA -0.467 57.779 58.200 0.078 0.000 0.995 236 S CB 1.628 64.877 63.200 0.081 0.000 1.058 236 S HN 1.418 nan 8.310 nan 0.000 0.488 237 V N 0.381 120.423 119.914 0.213 0.000 2.815 237 V HA 1.019 5.139 4.120 0.000 0.000 0.314 237 V C -1.130 175.285 176.094 0.536 0.000 1.064 237 V CA -1.015 61.436 62.300 0.252 0.000 0.952 237 V CB 1.011 32.905 31.823 0.118 0.000 1.020 237 V HN 0.893 nan 8.190 nan 0.000 0.439 238 F N 0.713 120.708 119.950 0.075 0.000 2.688 238 F HA 0.828 5.355 4.527 0.000 0.000 0.308 238 F C -1.133 174.544 175.800 -0.205 0.000 1.117 238 F CA -1.417 56.562 58.000 -0.035 0.000 0.976 238 F CB 0.955 39.986 39.000 0.051 0.000 1.291 238 F HN 0.418 nan 8.300 nan 0.000 0.439 239 V N 2.668 122.461 119.914 -0.201 0.000 2.465 239 V HA 0.421 4.541 4.120 0.000 0.000 0.279 239 V C -0.617 175.489 176.094 0.021 0.000 1.045 239 V CA -0.333 61.864 62.300 -0.172 0.000 0.938 239 V CB 1.247 33.016 31.823 -0.089 0.000 0.986 239 V HN 0.781 nan 8.190 nan 0.000 0.467 240 N N 3.956 122.622 118.700 -0.057 0.000 2.461 240 N HA 0.497 5.237 4.740 0.000 0.000 0.284 240 N C -0.806 174.641 175.510 -0.105 0.000 1.049 240 N CA -0.359 52.676 53.050 -0.024 0.000 0.889 240 N CB 2.012 40.494 38.487 -0.007 0.000 1.365 240 N HN 0.532 nan 8.380 nan 0.000 0.499 241 V N 1.152 120.988 119.914 -0.130 0.000 3.093 241 V HA 0.629 4.749 4.120 0.000 0.000 0.320 241 V C 1.514 177.385 176.094 -0.371 0.000 1.093 241 V CA -0.100 62.016 62.300 -0.308 0.000 1.016 241 V CB 0.811 32.465 31.823 -0.281 0.000 1.096 241 V HN 0.683 nan 8.190 nan 0.000 0.452 242 T N -2.854 111.321 114.554 -0.632 0.000 3.009 242 T HA 0.097 4.447 4.350 0.000 0.000 0.258 242 T C 0.406 174.910 174.700 -0.327 0.000 1.063 242 T CA 1.013 62.845 62.100 -0.448 0.000 1.139 242 T CB -0.225 68.362 68.868 -0.468 0.000 0.890 242 T HN 0.754 nan 8.240 nan 0.000 0.471 243 D N 2.526 122.697 120.400 -0.383 0.000 2.607 243 D HA 0.230 4.870 4.640 0.000 0.000 0.318 243 D C -1.923 174.407 176.300 0.049 0.000 1.212 243 D CA -1.497 52.462 54.000 -0.068 0.000 0.861 243 D CB 1.570 42.438 40.800 0.113 0.000 1.064 243 D HN 0.264 nan 8.370 nan 0.000 0.500 244 P HA -0.149 nan 4.420 nan 0.000 0.224 244 P C 1.126 178.469 177.300 0.072 0.000 1.142 244 P CA 0.844 63.968 63.100 0.040 0.000 0.778 244 P CB 0.142 31.839 31.700 -0.005 0.000 0.764 245 S N -2.311 113.427 115.700 0.063 0.000 2.671 245 S HA 0.117 4.587 4.470 0.000 0.000 0.220 245 S C 1.556 176.193 174.600 0.062 0.000 0.951 245 S CA -0.109 58.125 58.200 0.056 0.000 0.932 245 S CB -0.376 62.843 63.200 0.031 0.000 0.777 245 S HN 0.218 nan 8.310 nan 0.000 0.508 246 Q N 0.002 119.865 119.800 0.104 0.000 2.342 246 Q HA 0.289 4.629 4.340 0.000 0.000 0.261 246 Q C 0.332 176.349 176.000 0.028 0.000 0.841 246 Q CA 0.005 55.867 55.803 0.099 0.000 0.969 246 Q CB 0.688 29.555 28.738 0.215 0.000 1.136 246 Q HN 0.475 nan 8.270 nan 0.000 0.528 247 V N 2.696 122.631 119.914 0.036 0.000 2.555 247 V HA -0.054 4.066 4.120 0.000 0.000 0.299 247 V C -0.282 175.552 176.094 -0.434 0.000 1.012 247 V CA 0.443 62.667 62.300 -0.126 0.000 1.180 247 V CB 0.610 32.360 31.823 -0.121 0.000 0.887 247 V HN 0.148 nan 8.190 nan 0.000 0.476 248 S N 7.358 122.844 115.700 -0.357 0.000 2.528 248 S HA 0.370 4.840 4.470 0.000 0.000 0.277 248 S C 0.463 174.851 174.600 -0.354 0.000 1.297 248 S CA -0.447 57.528 58.200 -0.377 0.000 1.052 248 S CB 0.461 63.387 63.200 -0.456 0.000 0.917 248 S HN 0.909 nan 8.310 nan 0.000 0.492 249 H N 1.287 120.376 119.070 0.031 0.000 2.542 249 H HA 0.212 4.768 4.556 0.000 0.000 0.283 249 H C 1.378 176.815 175.328 0.181 0.000 1.059 249 H CA -0.157 55.950 56.048 0.098 0.000 1.162 249 H CB -0.253 29.533 29.762 0.040 0.000 1.539 249 H HN 0.711 nan 8.280 nan 0.000 0.543 250 G N 1.172 110.167 108.800 0.326 0.000 2.484 250 G HA2 -0.045 3.915 3.960 0.000 0.000 0.235 250 G HA3 -0.045 3.915 3.960 0.000 0.000 0.235 250 G C 0.146 175.298 174.900 0.421 0.000 1.282 250 G CA -0.190 45.167 45.100 0.430 0.000 0.857 250 G HN 0.132 nan 8.290 nan 0.000 0.571 251 T N 1.168 115.862 114.554 0.233 0.000 2.765 251 T HA 0.309 4.659 4.350 0.000 0.000 0.275 251 T C 1.647 176.356 174.700 0.015 0.000 1.007 251 T CA 1.720 63.900 62.100 0.133 0.000 1.175 251 T CB 0.106 69.028 68.868 0.091 0.000 0.993 251 T HN 1.867 nan 8.240 nan 0.000 0.510 252 G N 2.509 111.355 108.800 0.078 0.000 2.162 252 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 252 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 252 G C 0.625 175.503 174.900 -0.036 0.000 0.976 252 G CA 0.114 45.223 45.100 0.015 0.000 0.655 252 G HN 0.653 nan 8.290 nan 0.000 0.533 253 F N 0.975 121.015 119.950 0.150 0.000 2.262 253 F HA 0.285 4.812 4.527 0.000 0.000 0.292 253 F C 1.696 177.600 175.800 0.175 0.000 1.081 253 F CA 1.721 59.797 58.000 0.127 0.000 1.355 253 F CB 0.347 39.389 39.000 0.071 0.000 1.069 253 F HN 0.080 nan 8.300 nan 0.000 0.506 254 T N 1.036 115.841 114.554 0.417 0.000 2.864 254 T HA 0.486 4.836 4.350 0.000 0.000 0.299 254 T C -0.312 174.717 174.700 0.548 0.000 1.011 254 T CA -0.624 61.735 62.100 0.431 0.000 0.975 254 T CB 1.248 70.328 68.868 0.354 0.000 0.962 254 T HN 0.058 nan 8.240 nan 0.000 0.448 255 S N 2.509 118.498 115.700 0.481 0.000 2.806 255 S HA 0.949 5.419 4.470 0.000 0.000 0.315 255 S C -1.250 173.338 174.600 -0.021 0.000 1.127 255 S CA -0.918 57.464 58.200 0.303 0.000 0.918 255 S CB 1.933 65.318 63.200 0.308 0.000 1.240 255 S HN 0.516 nan 8.310 nan 0.000 0.552 256 F N -0.713 118.854 119.950 -0.637 0.000 2.669 256 F HA 0.690 5.217 4.527 0.000 0.000 0.315 256 F C -0.408 174.874 175.800 -0.863 0.000 1.109 256 F CA 0.271 57.674 58.000 -0.994 0.000 1.028 256 F CB 1.181 38.994 39.000 -1.979 0.000 1.287 256 F HN 1.192 nan 8.300 nan 0.000 0.452 257 G N 3.232 111.187 108.800 -1.409 0.000 2.441 257 G HA2 0.693 4.653 3.960 0.000 0.000 0.294 257 G HA3 0.693 4.653 3.960 0.000 0.000 0.294 257 G C -2.498 171.776 174.900 -1.044 0.000 1.393 257 G CA -0.140 44.215 45.100 -1.243 0.000 0.796 257 G HN 1.455 nan 8.290 nan 0.000 0.494 258 L N -2.125 118.918 121.223 -0.301 0.000 2.765 258 L HA 0.996 5.337 4.340 0.000 0.000 0.263 258 L C -1.542 175.478 176.870 0.250 0.000 1.068 258 L CA -1.189 53.669 54.840 0.031 0.000 0.903 258 L CB 1.727 43.701 42.059 -0.143 0.000 1.512 258 L HN 1.429 nan 8.230 nan 0.000 0.404 259 L N -2.145 119.289 121.223 0.351 0.000 2.545 259 L HA 0.664 5.004 4.340 0.000 0.000 0.258 259 L C -0.914 176.145 176.870 0.314 0.000 0.942 259 L CA -0.800 54.224 54.840 0.305 0.000 0.855 259 L CB 1.828 44.039 42.059 0.253 0.000 1.374 259 L HN 0.785 nan 8.230 nan 0.000 0.411 260 K N 2.679 123.167 120.400 0.146 0.000 2.262 260 K HA 0.595 4.915 4.320 0.000 0.000 0.282 260 K C -0.216 176.303 176.600 -0.135 0.000 1.066 260 K CA -0.570 55.586 56.287 -0.218 0.000 0.901 260 K CB 0.590 32.793 32.500 -0.494 0.000 1.089 260 K HN 0.773 nan 8.250 nan 0.000 0.476 261 L N 0.000 121.159 121.223 -0.107 0.000 2.949 261 L HA 0.000 4.340 4.340 0.000 0.000 0.249 261 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 261 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502